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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8767 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-09-11 14:26:34 +00:00
parent 257bfccd01
commit 17a4a224a6
2 changed files with 60 additions and 92 deletions
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83
examples/COUPLE/fortran2/LAMMPS.F90
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@ -767,17 +767,13 @@ contains !! Wrapper functions local to this module {{{1
character (len=*), intent(in) :: name
character (len=*), intent(in), optional :: group
integer, intent(out) :: variable
type (C_ptr) :: Cptr
integer (C_int), pointer :: Fptr
if ( present(group) ) then
Cptr = lammps_extract_variable_Cptr (ptr, name, group)
double precision :: d_var
if ( present (group) ) then
call lammps_extract_variable_dp (d_var, ptr, name, group)
else
Cptr = lammps_extract_variable_Cptr (ptr, name)
call lammps_extract_variable_dp (d_var, ptr, name)
end if
call C_F_pointer (Cptr, Fptr)
variable = Fptr
nullify (Fptr)
call lammps_free (Cptr)
variable = nint(d_var)
end subroutine lammps_extract_variable_i
subroutine lammps_extract_variable_dp (variable, ptr, name, group)
type (C_ptr), intent(in) :: ptr
@ -811,25 +807,19 @@ contains !! Wrapper functions local to this module {{{1
end subroutine lammps_extract_variable_r
subroutine lammps_extract_variable_ia (variable, ptr, name, group)
integer, dimension(:), allocatable, intent(out) :: variable
type (C_ptr), intent(in) :: ptr
character (len=*), intent(in) :: name
character (len=*), intent(in), optional :: group
type (C_ptr) :: Cptr
integer (C_int), dimension(:), pointer :: Fptr
integer :: natoms
nullify (Fptr)
if ( present(group) ) then
Cptr = lammps_extract_variable_Cptr (ptr, name, group)
integer, dimension(:), allocatable, intent(out) :: variable
double precision, dimension(:), allocatable :: d_var
if ( present (group) ) then
call lammps_extract_variable_dpa (d_var, ptr, name, group)
else
Cptr = lammps_extract_variable_Cptr (ptr, name)
call lammps_extract_variable_dpa (d_var, ptr, name)
end if
natoms = lammps_get_natoms (ptr)
allocate (variable(natoms))
call C_F_pointer (Cptr, Fptr, (/natoms/))
variable = Fptr
nullify (Fptr)
call lammps_free (Cptr)
allocate (variable(size(d_var)))
variable = nint(d_var)
deallocate (d_var)
end subroutine lammps_extract_variable_ia
subroutine lammps_extract_variable_dpa (variable, ptr, name, group)
double precision, dimension(:), allocatable, intent(out) :: variable
@ -877,8 +867,8 @@ contains !! Wrapper functions local to this module {{{1
type (C_ptr) :: Cdata
integer (C_int), dimension(:), pointer :: Fdata
integer (C_int) :: natoms
character (kind=C_char), dimension(len_trim(name)) :: Cname
integer (C_int), parameter :: Ctype = 0
character (kind=C_char), dimension(len_trim(name)+1) :: Cname
integer (C_int), parameter :: Ctype = 0_C_int
integer (C_int) :: Ccount
natoms = lammps_get_natoms (ptr)
Cname = string2Cstring (name)
@ -903,8 +893,8 @@ contains !! Wrapper functions local to this module {{{1
type (C_ptr) :: Cdata
real (C_double), dimension(:), pointer :: Fdata
integer (C_int) :: natoms
character (kind=C_char), dimension(len_trim(name)) :: Cname
integer (C_int), parameter :: Ctype = 1
character (kind=C_char), dimension(len_trim(name)+1) :: Cname
integer (C_int), parameter :: Ctype = 1_C_int
integer (C_int) :: Ccount
natoms = lammps_get_natoms (ptr)
Cname = string2Cstring (name)
@ -940,9 +930,9 @@ contains !! Wrapper functions local to this module {{{1
character (len=*), intent(in) :: name
integer, dimension(:), intent(in) :: data
integer (kind=C_int) :: natoms, Ccount
integer (kind=C_int), parameter :: Ctype = 0
character (kind=C_char), dimension(len_trim(name)) :: Cname
integer, dimension(size(data)), target :: Fdata
integer (kind=C_int), parameter :: Ctype = 0_C_int
character (kind=C_char), dimension(len_trim(name)+1) :: Cname
integer (C_int), dimension(size(data)), target :: Fdata
type (C_ptr) :: Cdata
natoms = lammps_get_natoms (ptr)
Cname = string2Cstring (name)
@ -959,9 +949,9 @@ contains !! Wrapper functions local to this module {{{1
character (len=*), intent(in) :: name
double precision, dimension(:), intent(in) :: data
integer (kind=C_int) :: natoms, Ccount
integer (kind=C_int), parameter :: Ctype = 0
character (kind=C_char), dimension(len_trim(name)) :: Cname
double precision, dimension(size(data)), target :: Fdata
integer (kind=C_int), parameter :: Ctype = 1_C_int
character (kind=C_char), dimension(len_trim(name)+1) :: Cname
real (C_double), dimension(size(data)), target :: Fdata
type (C_ptr) :: Cdata
natoms = lammps_get_natoms (ptr)
Cname = string2Cstring (name)
@ -976,7 +966,7 @@ contains !! Wrapper functions local to this module {{{1
subroutine lammps_scatter_atoms_ra (ptr, name, data)
type (C_ptr), intent(in) :: ptr
character (len=*), intent(in) :: name
real, dimension(:), intent(out) :: data
real, dimension(:), intent(in) :: data
double precision, dimension(size(data)) :: d_data
d_data = real (data, kind(d_data))
call lammps_scatter_atoms_dpa (ptr, name, d_data)
@ -984,31 +974,6 @@ contains !! Wrapper functions local to this module {{{1
!-----------------------------------------------------------------------------
! subroutine lammps_get_coords (ptr, coords)
! type (C_ptr) :: ptr
! double precision, dimension(:), allocatable, intent(out) :: coords
! real (C_double), dimension(:), allocatable, target :: C_coords
! integer :: natoms
! natoms = lammps_get_natoms (ptr)
! allocate (coords(3*natoms))
! allocate (C_coords(3*natoms))
! call lammps_actual_get_coords (ptr, C_loc(C_coords))
! coords = C_coords
! deallocate (C_coords)
! end subroutine lammps_get_coords
!
!!-----------------------------------------------------------------------------
!
! subroutine lammps_put_coords (ptr, coords)
! type (C_ptr) :: ptr
! double precision, dimension(:) :: coords
! real (C_double), dimension(size(coords)) :: C_coords
! C_coords = coords
! call lammps_actual_put_coords (ptr, C_coords)
! end subroutine lammps_put_coords
!
!!-----------------------------------------------------------------------------
function lammps_extract_compute_vectorsize (ptr, id, style) &
result (vectorsize)
integer :: vectorsize

69
examples/COUPLE/fortran2/makefile
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@ -1,33 +1,36 @@
SHELL = /bin/sh
# Path to LAMMPS extraction directory
LAMMPS_ROOT = ../../..
LAMMPS_SRC = $(LAMMPS_ROOT)/src
# Remove the line below if using mpicxx/mpic++ as your C++ compiler
MPI_STUBS = $(LAMMPS_SRC)/STUBS
FC = gfortran # replace with your Fortran compiler
CXX = g++ # replace with your C++ compiler
# Flags for Fortran compiler, C++ compiler, and C preprocessor, respectively
FFLAGS = -O2
CXXFLAGS = -O2
CPPFLAGS =
all : liblammps_fortran.a
liblammps_fortran.a : LAMMPS.o LAMMPS-wrapper.o
$(AR) rs $@ $^
LAMMPS.o lammps.mod : LAMMPS.F90
$(FC) $(CPPFLAGS) $(FFLAGS) -c $<
LAMMPS-wrapper.o : LAMMPS-wrapper.cpp LAMMPS-wrapper.h
$(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< -I$(LAMMPS_SRC) -I$(MPI_STUBS)
clean :
$(RM) *.o *.mod liblammps_fortran.a
dist :
tar -czf Fortran-interface.tar.gz LAMMPS-wrapper.h LAMMPS-wrapper.cpp LAMMPS.F90 makefile README
SHELL = /bin/sh
# Path to LAMMPS extraction directory
LAMMPS_ROOT = ../../..
LAMMPS_SRC = $(LAMMPS_ROOT)/src
# Uncomment the line below if using the MPI stubs library
MPI_STUBS = #-I$(LAMMPS_SRC)/STUBS
FC = mpif90 # replace with your Fortran compiler
CXX = mpicxx # replace with your C++ compiler
# Flags for Fortran compiler, C++ compiler, and C preprocessor, respectively
FFLAGS = -O2 -fPIC
CXXFLAGS = -O2 -fPIC
CPPFLAGS =
all : liblammps_fortran.a liblammps_fortran.so
liblammps_fortran.so : LAMMPS.o LAMMPS-wrapper.o
$(FC) $(FFLAGS) -shared -o $@ $^
liblammps_fortran.a : LAMMPS.o LAMMPS-wrapper.o
$(AR) rs $@ $^
LAMMPS.o lammps.mod : LAMMPS.F90
$(FC) $(CPPFLAGS) $(FFLAGS) -c $<
LAMMPS-wrapper.o : LAMMPS-wrapper.cpp LAMMPS-wrapper.h
$(CXX) $(CPPFLAGS) $(CXXFLAGS) -c $< -I$(LAMMPS_SRC) $(MPI_STUBS)
clean :
$(RM) *.o *.mod liblammps_fortran.a liblammps_fortran.so
dist :
tar -czf Fortran-interface.tar.gz LAMMPS-wrapper.h LAMMPS-wrapper.cpp LAMMPS.F90 makefile README